1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one

C10H8ClF2NO4 — CID 166641617

IUPAC1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C10H8ClF2NO4/c1-5(15)9(11)6-2-3-7(14(16)17)8(4-6)18-10(12)13/h2-4,9-10H,1H3
InChIKeySSGYACVXUNEBGJ-UHFFFAOYSA-N
MW279.63 g/mol
LogP3.07
Rot. Bonds5

About 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one

1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one (PubChem CID 166641617) has the molecular formula C10H8ClF2NO4 and a molecular weight of 279.63 g/mol. Its IUPAC name is 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
PubChem CID166641617
Molecular FormulaC10H8ClF2NO4
Molecular Weight279.63 g/mol
Exact Mass279.01
IUPAC Name1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
SMILESCC(=O)C(Cl)c1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C10H8ClF2NO4/c1-5(15)9(11)6-2-3-7(14(16)17)8(4-6)18-10(12)13/h2-4,9-10H,1H3
InChIKeySSGYACVXUNEBGJ-UHFFFAOYSA-N
XLogP3.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.63
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
1-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640615
1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
CID 131320722
1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
CID 133445260
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
CID 134627459
3-(5-methyl-2-nitrophenoxy)butan-2-one
CID 60652373

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one (CID 166641617) is 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one is CC(=O)C(Cl)c1ccc([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
The InChIKey is SSGYACVXUNEBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO4/c1-5(15)9(11)6-2-3-7(14(16)17)8(4-6)18-10(12)13/h2-4,9-10H,1H3.
What are the key properties of 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one?
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one has a molecular weight of 279.63 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one is sourced from PubChem (CID 166641617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).